4-(1-bromoethyl)benzoic acid

• ChemBase ID: 302313
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: CC(c1ccc(cc1)C(=O)O)Br
• Canonical SMILES: CC(c1ccc(cc1)C(=O)O)Br
• InChI: InChI=1S/C9H9BrO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)
• InChIKey: VICCYULHZWEWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-bromoethyl)benzoic acid
• IUPAC Traditional name: 4-(1-bromoethyl)benzoic acid
• Synonyms: 4-(1-Bromoethyl)benzoic acid; 4-(1-溴乙基)苯甲酸

Database IDs

• CAS Number: 113023-73-7
• EC Number: 000-000-0
• MDL Number: MFCD00020378
• Beilstein Number: 2084039

CALCULATED PROPERTIES

• Acid pKa: 4.065551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3734833
• LogD (pH = 7.4): -0.3001324
• Log P: 2.820141
• Molar Refractivity: 50.5834 cm^3
• Polarizability: 19.1094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%